CID 10149052

Pd-0299685

Structural Information

Molecular Formula
C10H21NO2
SMILES
CCC[C@@H](C)C[C@@H](CC(=O)O)CN
InChI
InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9+/m1/s1
InChIKey
KKXFMWXZXDUYBF-BDAKNGLRSA-N
Compound name
(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1648
Patents

187.15723 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.16451 148.6
[M+Na]+ 210.14645 152.5
[M-H]- 186.14995 146.4
[M+NH4]+ 205.19105 167.0
[M+K]+ 226.12039 151.6
[M+H-H2O]+ 170.15449 143.2
[M+HCOO]- 232.15543 167.6
[M+CH3COO]- 246.17108 186.4
[M+Na-2H]- 208.13190 148.2
[M]+ 187.15668 147.8
[M]- 187.15778 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe